Currently it's not settable. It's 0.20 right now. I think you will need to experiment. One of the problems is that for a large structure with, say, just one ring twisted, that might be too large. I suspect we will need to drop it. I don't know, though.
Note that the RMSD is reported in the Java console: getSmilesCorrelation stddev=0.072319314 getSmilesCorrelation stddev=0.6252586 IDENTICAL Those two were for cholesterol. On Tue, Aug 10, 2010 at 7:07 PM, Otis Rothenberger <[email protected]>wrote: > Bob, > > What's you RMSD trigger for the "IDENTICAL or CONFORMATIONAL" message? > > Is this value settable? > > Neat function!! > > Otis > > -- > Otis Rothenberger > chemagic.com > > > > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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